pyridate_CONF209_water

Title:	pyridate_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375567
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF209_water
Cl	-5.878683	-0.314882	0.764802
S	1.152280	-2.574953	0.767790
O	-1.089588	-1.728405	0.048024
O	0.001431	-0.237148	1.329783
N	-2.917009	1.157894	-1.142092
N	-4.096048	0.958494	-0.601588
C	3.562910	0.360146	-0.002063
C	4.351077	1.101265	1.070899
C	3.937854	-1.110689	-0.155335
C	4.095963	2.607099	1.081276
C	3.828993	-1.946630	1.115303
C	2.642835	3.017342	1.312694
C	2.480443	-1.894900	1.815728
C	2.060164	2.505723	2.621583
C	-0.032537	-1.301136	0.783248
C	-2.102662	-0.834238	-0.168894
C	-1.921185	0.303685	-0.969305
C	-0.649671	0.624677	-1.642308
C	-0.156342	1.927697	-1.591185
C	0.050149	-0.344539	-2.360637
C	-3.326298	-1.069420	0.390409
C	1.017719	2.256132	-2.250333
C	1.223374	-0.009826	-3.020854
C	1.708624	1.289314	-2.968572
C	-4.300116	-0.115897	0.117951
H	3.724908	0.855023	-0.964389
H	2.489573	0.449206	0.191494
H	5.420558	0.928834	0.911689
H	4.128491	0.684686	2.057976
H	4.968056	-1.184089	-0.515101
H	3.315129	-1.553187	-0.938480
H	4.435283	3.031411	0.130964
H	4.718861	3.064936	1.856453
H	4.087154	-2.984389	0.890405
H	4.566541	-1.613326	1.850302
H	2.585404	4.109158	1.297888
H	2.019934	2.678356	0.480077
H	2.500131	-2.492841	2.725840
H	2.207637	-0.879271	2.099316
H	2.657296	2.833363	3.475345
H	2.018157	1.416234	2.653853
H	1.044045	2.873265	2.771502
H	-0.685813	2.683934	-1.026663
H	-0.330605	-1.354419	-2.439354
H	-3.515975	-1.932082	1.014244
H	1.394471	3.269061	-2.200329
H	1.753273	-0.766219	-3.584281
H	2.625070	1.547274	-3.482678

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.717523
S2	C15	1.739724
S2	C13	1.823366
O3	C16	1.368542
O3	C15	1.356639
O4	C15	1.196631
N5	N6	1.312264
N5	C17	1.323327
N6	C25	1.309082
C7	C9	1.525592
C7	H27	1.094280
C7	C8	1.523717
C7	H26	1.094175
C8	H29	1.094259
C8	C10	1.527327
C8	H28	1.094929
C9	H30	1.093680
C9	H31	1.094032
C9	C11	1.524850
C10	C12	1.527558
C10	H33	1.094768
C10	H32	1.094656
C11	H34	1.092781
C11	H35	1.093294
C11	C13	1.520480
C12	H37	1.093695
C12	H36	1.093426
C12	C14	1.521332
C13	H38	1.089140
C13	H39	1.089196
C14	H40	1.092165
C14	H42	1.090899
C14	H41	1.090776
C16	C21	1.365802
C16	C17	1.403018
C17	C18	1.474014
C18	C19	1.394220
C18	C20	1.394677
C19	C22	1.385917
C19	H43	1.082090
C20	C23	1.387219
C20	H44	1.082140
C21	H45	1.081357
C21	C25	1.389878
C22	H46	1.081882
C22	C24	1.388508
C23	C24	1.387792
C23	H47	1.081838
C24	H48	1.081999

Solvation input


CPCM Dielectric	-0.02943326Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.31969619	Eh
Nuclear Repulsion	2584.79852149	Eh
Electronic Energy	-4441.11821768	Eh
One Electron Energy	-7682.07462415	Eh
Two Electron Energy	3240.95640647	Eh
Potential Energy	-3706.93365297	Eh
Kinetic Energy	1850.61395679	Eh
Virial Ratio	2.00308316
Dispersion correction	-0.030014832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.69240	-60.18402	2.50838
y	14.70910	-16.66940	-1.96029
z	7.60407	-7.10585	0.49822
μ [Debye]			8.19033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31969619	Eh
Final Single Point Energy	-1856.34971102
CPCM Dielectric	-0.02943326	Eh
Nuclear Repulsion	2584.79852149	Eh
Dispersion correction	-0.030014832	Eh

Report data

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